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CAS Num: 000100-97-0
SMILES : N(CN(CN1CN23)C3)(C1)C2
CHEM : 1,3,5,7-Tetraazatricyclo 3.3.1.13,7 decane
MOL FOR: C6 H12 N4
MOL WT : 140.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -4.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 208.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.091 (Modified Grain method)
VP (Pa, 25 deg C) : 12.1 (Modified Grain method)
MP (exp database): >250 deg C
VP (exp database): 4.00E-03 mm Hg (5.33E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00996 mm Hg (25 deg C, exp database VP )
: 1.33 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -4.15 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4.49e+005 mg/L (12 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-001 atm-m3/mole (1.65E+004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.64E-09 atm-m3/mole (1.66E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.679E-008 atm-m3/mole (1.701E-003 Pa-m3/mole)
VP: 0.091 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -4.15 (KowWin est)
Log Kaw used: -7.174 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.024
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1402
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8702 (months )
Biowin4 (Primary Survey Model) : 2.4935 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0741
Biowin6 (MITI Non-Linear Model): 0.0304
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -4.1834
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.33 Pa (0.00996 mm Hg)
Log Koa (Koawin est ): 3.024
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.26E-006
Octanol/air (Koa) model: 2.59E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.16E-005
Mackay model : 0.000181
Octanol/air (Koa) model: 2.08E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 508.6900 E-12 cm3/molecule-sec
Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.139 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000131 (Junge-Pankow, Mackay avg)
2.08E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.02334 L/kg (Kow method)
Log Koc: -1.632 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.0797 days (HL = 8.324e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -4.15 (estimated)
Volatilization from Water:
Henry LC: 1.64E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.227E+005 hours (1.761E+004 days)
Half-Life from Model Lake : 4.611E+006 hours (1.921E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0102 0.505 1000
Water 39.5 1.44e+003 1000
Soil 60.4 2.88e+003 1000
Sediment 0.0957 1.3e+004 0
Persistence Time: 1.15e+003 hr